6-tert-butyl m-cresol
Structural formula
| Business number | 01ZQ |
|---|---|
| Molecular formula | C11H16O |
| Molecular weight | 164.24 |
| label |
5-Methyl-2-(1,1-dimethylethyl)-5-phenol, 2-tert-butyl-5-cresol, 2-tert-Butyl-5-methylphenol, 2-(1,1-Dimethylethyl)-5-methylphenol |
Numbering system
CAS number:88-60-8
MDL number:MFCD00002308
EINECS number:201-842-3
RTECS number:SK1578180
BRN number:1908225
PubChem number:24892153
Physical property data
1. Properties: needle-like crystals.
2. Density (g/mL, 25/4℃): 0.922
3. Relative vapor density (g/mL, air=1): 0.964
4. Melting point (ºC): 46-47
5. Boiling point (ºC, normal pressure): 244; 127ºC (1466pa)
6. Boiling point (ºC): 127 ℃ (1.46kPa), 117-118℃ (1.6kPa) has also been reported
7. Refractive index (n20D)：1.5182
8. Flash point (ºC): 105
9. Specific rotation (º): Undetermined
10. Autoignition point Or ignition temperature (ºC): not determined
11. Vapor pressure (kPa, 25ºC): not determined
12. Saturated vapor pressure (kPa, 60ºC): not determined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Soluble in ethanol, acetone, ethyl acetate and carbon disulfide, slightly soluble in benzene, gasoline, insoluble in water.
Toxicological data
None
Ecological data
None
Molecular structure data
1. Molar refractive index: 51.34
2. Molar volume (cm3/mol): 170.8
3. Isotonic specific volume (90.2K ): 407.9
4. Surface tension (dyne/cm): 32.5
5. Polarizability (10-24cm3): 20.35
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2.�Number of � bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 1
5. Mutator variation Number of structures: 9
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 146
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. The number of uncertain stereocenters of atoms: 0
13. The number of determined stereocenters of chemical bonds: 0
14. The number of uncertain stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
1. Exist in mainstream smoke.
Storage method
This product should be sealed and stored in a cool, dry place.
Synthesis method
Obtained from the reaction of m-cresol and isobutylene in the presence of aluminum trichloride. The reaction is carried out in concentrated sulfuric acid at a reaction temperature of 310-320°C. After the reaction is completed, the finished product is obtained through neutralization and distillation.
Purpose
Organic synthesis intermediates. Used to produce phenolic antioxidant CA, antioxidant 300, and antioxidant BBM.